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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 221-236 doi: 10.1007/s11705-021-2061-y

Abstract: To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

Keywords： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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Feasibility assessment of up-flow anaerobic sludge blanket treatment of sulfamethoxazole pharmaceutical

Yi Chen, Shilong He, Mengmeng Zhou, Tingting Pan, Yujia Xu, Yingxin Gao, Hengkang Wang

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 5, doi: 10.1007/s11783-018-1069-0

Abstract:

The UASB system successfully treated sulfamethoxazole pharmaceutical

Keywords： Up-flow anaerobic sludge blanket (UASB)     Methane production     Sulfate reduction     Sulfamethoxazole pharmaceutical    

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Biodegradation of trace pharmaceutical substances in wastewater by a membrane bioreactor

Longli BO, Taro URASE, Xiaochang WANG

Frontiers of Environmental Science & Engineering 2009, Volume 3, Issue 2,   Pages 236-240 doi: 10.1007/s11783-009-0004-9

Abstract: The biodegradation of selected pharmaceutical micropollutants, including two pharmaceuticals with argued

Keywords： pharmaceuticals     membrane bioreactor     activated sludge     reaction kinetics    

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Applications of the crystallization process in the pharmaceutical industry

Sohrab ROHANI

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 1,   Pages 2-9 doi: 10.1007/s11705-009-0297-z

Abstract: The applications of the crystallization technique in the pharmaceutical industry as a purification andseparation process for the isolation and synthesis of pure active pharmaceutical ingredients (API),

Keywords： feedback     morphology     pulmonary     paracetamol     recognition    

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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 4,   Pages 523-535 doi: 10.1007/s11705-021-2083-5

Abstract: The solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in the

Keywords： solubility prediction     machine learning     artificial neural network     random decision forests    

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Internet of Things (IoT)–blockchain-enabled pharmaceutical supply chain resilience in the post-pandemic

Frontiers of Engineering Management   Pages 82-95 doi: 10.1007/s42524-022-0233-1

Abstract: During the COVID-19 pandemic, the current operating environment of pharmaceutical supply chain (PSC)

Keywords： pharmaceutical supply chain     Internet of Things     blockchain     resilience     post-pandemic era    

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Achieving biodegradability enhancement and acute biotoxicity removal through the treatment of pharmaceutical

Liang SUN, Can WANG, Min JI, Fen WANG

Frontiers of Environmental Science & Engineering 2011, Volume 5, Issue 3,   Pages 481-487 doi: 10.1007/s11783-011-0341-3

Abstract: Actual pharmaceutical wastewater was treated using a combined ultrasonic irradiation (US) and iron/cokebiotoxicity resulted mainly from the destruction of N,N-2 dimethyl formamide and aromatic compounds in the pharmaceutical

Keywords： internal electrolysis     ultrasonic     pharmaceutical wastewater     biodegradability     acute biotoxicity    

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Polymorphism of pharmaceutical molecules: perspectives on nucleation

Jie LU, Zhen LI, Xiaolin JIANG,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 1,   Pages 37-44 doi: 10.1007/s11705-009-0294-2

Abstract: Accordingly, the elucidation of the relationship between the particular polymorph of a pharmaceuticalmolecule and its functional properties is crucial to select the most suitable polymorph of the pharmaceuticalThis review briefly introduces recent advances in the discovery and control of the polymorphs of pharmaceutical

Keywords： development     Polymorphism     elucidation     controversial     relationship    

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Problems and Countermeasures for Innovative Pharmaceutical Talents Training

You Qidong , Yao Wenbing , Xi Xiaoyu , Fan Chenlin, Yang Bo, Bi Huichang

Strategic Study of CAE 2019, Volume 21, Issue 2,   Pages 79-83 doi: 15302/J-SSCAE-2019.02.006

Abstract:

Based on the strategic background of the transformation of pharmaceuticalresearch from generic drugs to original innovative drugs, the current situation of pharmaceutical personneltraining in China and the problems existing in the process of pharmaceutical personnel training in collegesand universities were summarized in this paper, and some suggestions on the cultivation of innovative pharmaceuticalInnovative pharmaceutical talents should have innovation consciousness, an international vision, interdisciplinary

Keywords： pharmaceutical talents     innovation     comprehensive quality     pharmaceutical industry    

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Analysis and Prospect of the Pharmaceutical Industry Development Trend in China

Kong Fei, Cao Yuan, Xu Ming, Li Haiyan, Qiao Jie

Strategic Study of CAE 2023, Volume 25, Issue 5,   Pages 1-10 doi: 10.15302/J-SSCAE-2023.05.003

Abstract:

The pharmaceutical industry is vital for safeguarding people’sperspective and provides a comprehensive and in-depth comparison regarding the development trends of the pharmaceuticalIt is pointed out that the global market size and strategic position of the pharmaceutical industry inMeanwhile, the development prospects of China’s pharmaceutical industry are broad, and the potentialMoreover, from the perspective of patients, we propose the challenges faced by the pharmaceutical

Keywords： pharmaceutical industry     pharmaceutical research and development     priority strategies     drivers     full    

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Progress of Pharmaceutical Continuous Crystallization Review

Dejiang Zhang, Shijie Xu, Shichao Du, Jingkang Wang, Junbo Gong

Engineering 2017, Volume 3, Issue 3,   Pages 354-364 doi: 10.1016/J.ENG.2017.03.023

Abstract:

Crystallization is an important unit operation in the pharmaceutical industry.At present, most pharmaceutical crystallization processes are performed in batches.This review summarizes the progress in pharmaceutical continuous crystallization from a product engineering

Keywords： Continuous crystallization     Pharmaceutical     MSMPR     Tubular crystallizer     Control strategy    

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Removal of pharmaceutical and personal care products by sequential ultraviolet and ozonation process

Qian SUI, Jun HUANG, Shuguang LU, Shubo DENG, Bin WANG, Wentao ZHAO, Zhaofu QIU, Gang YU

Frontiers of Environmental Science & Engineering 2014, Volume 8, Issue 1,   Pages 62-68 doi: 10.1007/s11783-013-0518-z

Abstract: (WWTPs) has become an important issue considering the elimination of emerging contaminants, such as pharmaceutical

Keywords： PPCPs     advanced treatment     ozone     fluctuation     removal contribution    

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Occurrence and behavior of pharmaceuticals in sewage treatment plants in eastern China

Juan DU,Yu FAN,Xin QIAN

Frontiers of Environmental Science & Engineering 2015, Volume 9, Issue 4,   Pages 725-730 doi: 10.1007/s11783-014-0661-1

Abstract: The occurrence and removal efficiency of seven pharmaceuticals (norfloxacin, trimethoprim, roxithromycin, sulfamethoxazole, ibuprofen, diclofenac and carbamazepine) were determined in three sewage treatment plants (STPs) with anaerobic/anoxic/oxic, anoxic/oxic and oxidation ditches processes in Xuzhou City, Eastern China. The results showed that seven pharmaceuticals were detected in the influent samples with concentrations ranging from 93 to 2540 ng·L . The removal of these substances among the three different STPs varied from 36 to 84%, with the highest performance obtained by the wastewater treatment works with tertiary treatment (sand filtration). Most of the compounds were removed effectively during biologic treatment while sand filtration treatment also made a contribution to the total elimination of most pharmaceuticals. The efficiency comparison of the three sewage treatment processes showed that the STP which employed anaerobic/anoxic/oxic was more effective to remove pharmaceuticals than the oxidation ditches and anoxic/oxic.

Keywords： pharmaceutical     anaerobic/anoxic/oxic     oxidation ditch     anoxic/oxic     removal efficiency    

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Fate and removal of typical pharmaceutical and personal care products in a wastewater treatment plant

Jie GAO,Jun HUANG,Weiwei CHEN,Bin WANG,Yujue WANG,Shubo DENG,Gang YU

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 3,   Pages 491-501 doi: 10.1007/s11783-016-0837-y

Abstract: The fate and removal of pharmaceuticals and personal care products (PPCPs) in wastewater treatment plants (WWTPs) has received great attention during the last decade. Numerous data concerning concentrations in the water phase can be found in the literature, however corresponding data from sludge as well as associated mass balance calculations are very limited. In the present study, the adsorbed and dissolved concentrations of 9 PPCPs were investigated in each unit of a WWTP in Beijing, China. Based on the calculation of mass balance, the relative mass distribution and removal efficiency of each target compound was obtained at each process. The amount of PPCPs entering into the WWTP ranged from 12 g·d to 3848 g·d . Five target compounds (caffeine, chloramphenicol, bezafibrate, clofibric acid, and , -diethyl-meta-toluamide) were effectively removed, with rates of 57%–100%. Negative removal efficiencies were obtained for sulpiride, metoprolol, nalidixic acid, and carbamazepine, ranging from -19% to -79%. PPCPs mainly existed in dissolved form (≥92%) in both the raw influent and the final effluent. The sludge cake carried a much lower amount of PPCPs (17 g·d ) compared with the discharged effluent (402 g·d ). In A /O treatment tanks, the anaerobic and anoxic tanks showed good performance for PPCPs removal, and the amount of adsorbed PPCPs was increased. The results reveal that both the dissolved and the adsorbed phases should be considered when assessing the removal capacity of each A /O tank.

Keywords： PPCPs     A2/O     mass balance     removal efficiency     sludge    

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An efficient resin for solid-phase extraction and determination by UPLCMS/MS of 44 pharmaceutical personal

Feng Zhu, Zhijian Yao, Wenliang Ji, Deye Liu, Hao Zhang, Aimin Li, Zongli Huo, Qing Zhou

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 3, doi: 10.1007/s11783-020-1228-y

Abstract: A hydrophilic resin (GCHM) was facile synthesis and characterized. Average absolute recovery of GCHM (75.6%) performs better than Oasis® HLB. Detection limits of method (SPE-UPLC-MS/MS) ranged between 0.03 and 0.6 ng/L. 22 PPCPs were determined in environmental waters ranging from 0.5 to 1590 ng/L. In this study, a hydrophilic resin named GCHM was fabricated based on poly(N-vinyl pyrrolidone-co-divinylbenzene), characterized, and applied as a solid-phase extraction (SPE) material. Up to 44 pharmaceuticals and personal care products (PPCPs) belonging to 10 classes were recovered in environmental water samples. Different variables affecting extraction, such as adsorbent amount, sample pH, and loading speed, were optimized. Under optimal conditions, the average absolute recovery of 44 PPCPs was 75.6% using GCHM, indicating a better performance than the commercial Oasis® HLB. SPE with home-made hydrophilic polymeric sorbent followed by ultra-performance liquid chromatography and tandem mass spectrometry was validated, and the method achieved good linearity (r2>0.991, for all analytes). In addition, the method detection limits of target compounds ranged from 0.03 to 0.6 ng/L. The developed method was applied to determine PPCPs in 10 environmental water samples taken from the Yangtze River, Huaihe River, and Taihu Lake, 1 groundwater sample from Changzhou in Jiangsu Province, 1 wastewater sample from Xiamen and 2 seawater samples from the Jiulong River in Fujian Province, China. In these samples, 22 compounds were determined at levels ranging from 0.5 to 1590 ng/L.

Keywords： Hydrophilic resin     Solid phase extraction     Pharmaceuticals and personal care product     Ultra-performance liquid chromatography and tandem mass spectrometry     Environmental water    

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Title Author Date Type Operation

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

Journal Article

Feasibility assessment of up-flow anaerobic sludge blanket treatment of sulfamethoxazole pharmaceutical

Yi Chen, Shilong He, Mengmeng Zhou, Tingting Pan, Yujia Xu, Yingxin Gao, Hengkang Wang

Journal Article

Biodegradation of trace pharmaceutical substances in wastewater by a membrane bioreactor

Longli BO, Taro URASE, Xiaochang WANG

Journal Article

Applications of the crystallization process in the pharmaceutical industry

Sohrab ROHANI

Journal Article

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

Journal Article

Internet of Things (IoT)–blockchain-enabled pharmaceutical supply chain resilience in the post-pandemic

Journal Article

Achieving biodegradability enhancement and acute biotoxicity removal through the treatment of pharmaceutical

Liang SUN, Can WANG, Min JI, Fen WANG

Journal Article

Polymorphism of pharmaceutical molecules: perspectives on nucleation

Jie LU, Zhen LI, Xiaolin JIANG,

Journal Article

Problems and Countermeasures for Innovative Pharmaceutical Talents Training

You Qidong , Yao Wenbing , Xi Xiaoyu , Fan Chenlin, Yang Bo, Bi Huichang

Journal Article

Analysis and Prospect of the Pharmaceutical Industry Development Trend in China

Kong Fei, Cao Yuan, Xu Ming, Li Haiyan, Qiao Jie

Journal Article

Progress of Pharmaceutical Continuous Crystallization

Dejiang Zhang, Shijie Xu, Shichao Du, Jingkang Wang, Junbo Gong

Journal Article

Removal of pharmaceutical and personal care products by sequential ultraviolet and ozonation process

Qian SUI, Jun HUANG, Shuguang LU, Shubo DENG, Bin WANG, Wentao ZHAO, Zhaofu QIU, Gang YU

Journal Article

Occurrence and behavior of pharmaceuticals in sewage treatment plants in eastern China

Juan DU,Yu FAN,Xin QIAN

Journal Article

Fate and removal of typical pharmaceutical and personal care products in a wastewater treatment plant

Jie GAO,Jun HUANG,Weiwei CHEN,Bin WANG,Yujue WANG,Shubo DENG,Gang YU

Journal Article

An efficient resin for solid-phase extraction and determination by UPLCMS/MS of 44 pharmaceutical personal

Feng Zhu, Zhijian Yao, Wenliang Ji, Deye Liu, Hao Zhang, Aimin Li, Zongli Huo, Qing Zhou

Journal Article